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Showing structure for BMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)
123962 -OEChem-09232116293D 45 45 0 1 0 0 0 0 0999 V2000 -0.7582 1.1934 0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2755 -0.9776 0.2102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.8796 1.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 2.2461 -1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 0.3734 -1.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 3.9835 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 0.4597 -0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 3.5461 1.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.5774 1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 -0.9947 0.6452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -2.2812 -0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 -0.9839 0.0049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6481 -0.1170 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1712 -0.2831 -0.3653 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1874 1.1503 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -0.7045 0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9185 1.9002 -0.2359 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8786 0.1735 -0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8455 3.2108 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2223 -0.4346 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -3.4681 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -4.6705 -0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 0.0510 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 1.0840 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8709 -1.1303 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 -0.0215 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 -0.2872 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 1.1253 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 1.6541 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 -1.6954 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 1.1605 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -2.3123 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 -1.0039 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -1.3882 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -0.5982 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 -0.0004 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 1.7792 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6683 0.9444 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -5.5656 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6705 -4.7936 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -4.5461 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8888 4.8478 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3311 2.0285 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4324 1.2153 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5300 0.7500 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 33 1 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 19 2 0 0 0 0 9 21 2 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 123962 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 56 11 26 40 9 37 39 43 34 54 46 21 14 52 3 57 8 47 16 53 50 28 58 25 7 59 55 51 17 23 20 32 10 4 27 24 33 6 48 44 36 13 38 41 5 22 49 19 29 12 2 42 18 30 35 45 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 10 -0.57 11 -0.73 12 0.3 13 0.28 14 0.28 16 0.28 17 0.62 18 0.28 19 0.66 2 -0.68 20 0.28 21 0.57 22 0.06 23 0.66 24 0.06 3 -0.68 32 0.37 33 0.4 36 0.4 37 0.4 38 0.4 4 -0.68 42 0.5 5 -0.68 6 -0.65 7 -0.43 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 acceptor 1 9 acceptor 3 6 8 19 anion 6 1 12 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0001E43A00000001 > <PUBCHEM_MMFF94_ENERGY> 46.9482 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.324 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18131058355742417766 10411042 1 17979073013464164135 1100329 8 18265899236521290107 11036077 51 18338233748106486650 11056379 131 18339933709648558230 11552529 35 18409722998265795062 12107183 9 17903630784171457858 12173636 292 18268149755933905861 12293681 160 18268689672478936957 12390115 104 18200044919051404128 12788726 201 18335973246626068298 13140716 1 18193283111513458643 13583140 156 17917985110356810314 13965767 371 17466235127918868236 14142880 1 18115872906183684893 14251757 5 18411416232897362610 14508225 48 17982717864772232815 14844126 61 18337669836170503786 15042514 8 18336833099263401811 15463212 79 18260258625648388602 16087824 20 18411135858403184831 17844677 252 18411426107702389652 18785283 64 17545885927930508635 20101258 96 18123756610549173362 20510252 161 18270683065273898497 20600515 1 17985569946447459299 20671657 1 17331127092179517373 21426921 1 18411138073862108118 22956985 138 17112966925576649586 23402539 116 18341887515666610167 23419403 2 17415834953583227026 23557571 272 18272940427297124380 23559900 14 18339354297053764600 23598288 3 18190753122426324495 266924 87 18268137657638566191 283562 15 18340767044957079929 3178227 256 18264222460405562987 4409770 3 18335693953982932007 70251023 43 17472693002354516331 9709674 26 18343025476053019262 9981440 41 18194121811442135089 > <PUBCHEM_SHAPE_MULTIPOLES> 430.23 9.76 4.98 1.05 23.87 1.62 0.05 -0.84 0.09 -7.45 -0.39 -0.09 0.01 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 872.195 > <PUBCHEM_SHAPE_VOLUME> 246.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000794 (N-Acetyl-9-O-acetylneuraminic acid)
